methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate

C22H25N3O5S — CID 55608393

IUPACmethyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C22H25N3O5S/c1-30-22(27)12-13-24(14-17-8-4-3-5-9-17)21(26)15-25-19-11-7-6-10-18(19)23-20(25)16-31(2,28)29/h3-11H,12-16H2,1-2H3
InChIKeyQUYYYMHDNNFDRL-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.17
Rot. Bonds9

About methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate

methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate (PubChem CID 55608393) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
PubChem CID55608393
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namemethyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C22H25N3O5S/c1-30-22(27)12-13-24(14-17-8-4-3-5-9-17)21(26)15-25-19-11-7-6-10-18(19)23-20(25)16-31(2,28)29/h3-11H,12-16H2,1-2H3
InChIKeyQUYYYMHDNNFDRL-UHFFFAOYSA-N
XLogP2.17
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-(2-methoxyethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015449
N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662294
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 119656189
N-(2-methoxyphenyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 17426644
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
N-(1-methylpyrazol-3-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 35747603
N-benzyl-2-[2-[[(2-methoxyacetyl)amino]methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17006654
N-benzyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 52526747
methyl 3-[benzyl-[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]propanoate
CID 55513322
2-[2-(acetamidomethyl)benzimidazol-1-yl]-N-benzyl-N-propan-2-ylacetamide
CID 17006031
N-[(3-bromophenyl)methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 52572499
N-[[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]butanamide
CID 16968992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate (CID 55608393) is methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.
What is the InChIKey of methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate?
The InChIKey is QUYYYMHDNNFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-30-22(27)12-13-24(14-17-8-4-3-5-9-17)21(26)15-25-19-11-7-6-10-18(19)23-20(25)16-31(2,28)29/h3-11H,12-16H2,1-2H3.
What are the key properties of methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate?
methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate has a molecular weight of 443.53 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 55608393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).